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Re: Some information on what to expect (and what not to expect) in the Firefly version 8.0.0

Thomas
thomaspijper@hotmail.com


Dear Alex,

Thank you for this information, the new features look very nice!

I have one question though regarding the DFT analytic second derivatives and the TDDFT analytic gradients features. Are these features still planned for a later version of Firefly or are they postponed indefinitely?


Kind regards,
Thom




On Fri Jul 22 '11 4:23pm, Alex Granovsky wrote
----------------------------------------------
>Dear Firefly users,

>Hope some of you could find the information below useful.

>Changes in the future Firefly v. 8.0.0 as compared with current Firefly version 7.1.G can be divided into several groups.

>The first group is the system-wide changes:
>- Improved (sometimes significantly) performance of threaded code with all currently known issues fixed
>- Improved support of Lustre and other non-local filesystems with all currently known compatibility issues resolved
>- Improved memory management which is capable to allocate somewhat more memory and to handle it by a more intelligent manner
>- Initial support of AVX-enabled processors
>- Support of customized and external 2e-integral evaluation modules implemented as shared/dynamic libraries which follow specially designed flexible and extensible interface.

>Next, changes to HF and DFT code:
>- Improved DIIS code with lots of additional modes of operation, which are configurable using dedicated input options
>- Better parallel scalability of DFT code due to faster DIIS
>- Improved accuracy of DFT quadratures
>- New HFX parameter allows users to modify the fraction of exact HF exchange used in hybrid functionals (helpful for TDDFT calculations of Rydberg and charge-transfer states)
>- DFT(D) empirical dispersion correction

>Changes to CASSCF and QDPT code:
>- New high-performance CASCI/CASSCF code with better parallel scalability and efficiency
>- Multiple improvements and extensions in MCQDPT and XMCQDPT code
>- Improved conical intersection location code now capable to deal with arbitrary averaging of states in SA-CASSCF

>Changes to MP2 code:
>- More intelligent handling of I/O errors running in parallel

>Changes to MP4/CUDA code:
>- Changes for Fermi and CUDA 4.0

>Other changes:
>- Initial steps for COSMO and variants of PCM other than DPCM
>- More intelligent detection of hydrogen bonds
>- support of CUDA under Linux for MP4 calculations
>- Multiple bugfixes ans minor improvements

>Some other changes :)

>What not to expect:
>- TDDFT analytic gradients
>- DFT analytic second derivatives
>
>
>Kind regards,
>Alex Granovsky

>


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